Resmethrin_RR_CONF31_gas

Title:	Resmethrin_RR_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405448
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF31_gas
O	1.896275	-2.161246	-0.708652
O	2.140418	-1.527316	1.424965
O	-2.456785	-2.584949	-0.816815
C	4.121294	0.581983	0.128241
C	2.810345	1.191711	0.485352
C	2.838586	-0.078259	-0.344826
C	4.950302	1.219410	-0.961028
C	4.950497	-0.055673	1.215420
C	2.303216	2.454905	-0.108184
C	2.279866	-1.309842	0.247360
C	1.013783	2.706827	-0.343410
C	0.564260	4.011403	-0.928100
C	-0.082011	1.727205	-0.055561
C	1.098170	-3.282620	-0.320269
C	-0.336932	-2.896442	-0.239841
C	-0.999299	-2.158012	0.792640
C	-1.279181	-3.118705	-1.185732
C	-2.279582	-1.992440	0.385988
C	-3.441883	-1.274507	0.974968
C	-3.546756	0.172802	0.546446
C	-3.574336	1.185719	1.497333
C	-3.630489	0.520651	-0.799547
C	-3.684433	2.516863	1.119064
C	-3.736717	1.848539	-1.180529
C	-3.764013	2.852779	-0.222709
H	2.508384	1.013719	1.514777
H	2.628073	0.039886	-1.401349
H	5.578632	2.013380	-0.551758
H	4.336662	1.655911	-1.749160
H	5.609221	0.482683	-1.423499
H	5.596250	-0.834718	0.805009
H	4.343395	-0.502072	1.999555
H	5.594227	0.695227	1.677911
H	3.034827	3.225093	-0.335757
H	0.025669	3.852254	-1.865928
H	-0.130113	4.522296	-0.256123
H	1.398646	4.683481	-1.127168
H	-0.582719	1.417459	-0.976061
H	0.263370	0.828304	0.449352
H	-0.856657	2.180779	0.566566
H	1.453369	-3.703464	0.620931
H	1.249583	-4.025162	-1.103403
H	-0.564027	-1.794749	1.708899
H	-1.253134	-3.632636	-2.133357
H	-3.358815	-1.322799	2.061874
H	-4.364455	-1.802493	0.716407
H	-3.508714	0.933537	2.549142
H	-3.612595	-0.251411	-1.558642
H	-3.705119	3.290421	1.875770
H	-3.800779	2.100874	-2.231062
H	-3.847872	3.889255	-0.521845

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.336409
O1	C14	1.430137
O2	C10	1.205609
O3	C17	1.344525
O3	C18	1.352480
C4	C5	1.489256
C4	C7	1.509992
C4	C6	1.518240
C4	C8	1.508688
C5	H26	1.087464
C5	C9	1.484966
C5	C6	1.517503
C6	C10	1.476363
C6	H27	1.083750
C7	H29	1.090064
C7	H28	1.092103
C7	H30	1.091247
C8	H32	1.087526
C8	H31	1.091946
C8	H33	1.091850
C9	H34	1.086386
C9	C11	1.334703
C11	C12	1.498617
C11	C13	1.497759
C12	H35	1.093129
C12	H37	1.089732
C12	H36	1.093032
C13	H40	1.092176
C13	H38	1.092690
C13	H39	1.087312
C14	H42	1.089768
C14	H41	1.090474
C14	C15	1.488328
C15	C17	1.353493
C15	C16	1.431791
C16	H43	1.077475
C16	C18	1.353479
C17	H44	1.078330
C18	C19	1.487706
C19	C20	1.513054
C19	H45	1.091145
C19	H46	1.093966
C20	C22	1.392734
C20	C21	1.389585
C21	H47	1.083607
C21	C23	1.388219
C22	C24	1.385539
C22	H48	1.082878
C23	H49	1.082323
C23	C25	1.385470
C24	C25	1.388043
C24	H50	1.082311
C25	H51	1.082034

Total SCF energy

	Value	Units
Total Energy	-1079.73109407	Eh
Nuclear Repulsion	2199.63714812	Eh
Electronic Energy	-3279.36824219	Eh
One Electron Energy	-5837.71858309	Eh
Two Electron Energy	2558.35034090	Eh
Potential Energy	-2154.63788326	Eh
Kinetic Energy	1074.90678919	Eh
Virial Ratio	2.00448811
Dispersion correction	-0.027383542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31493	-13.58832	-0.27339
y	17.63962	-17.44575	0.19387
z	-1.09131	0.61248	-0.47883
μ [Debye]			1.48560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73109407	Eh
Final Single Point Energy	-1079.75847761
Nuclear Repulsion	2199.63714812	Eh
Dispersion correction	-0.027383542	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License